N-methyl-N-[2-(oxan-2-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 682810
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: c1(noc(c1)CCC)C(=O)N(CCC1OCCCC1)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C15H24N2O3/c1-3-6-13-11-14(16-20-13)15(18)17(2)9-8-12-7-4-5-10-19-12/h11-12H,3-10H2,1-2H3
• InChIKey: BMIJSRPDMRYEOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(oxan-2-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(oxan-2-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-propyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1114037
• LogD (pH = 7.4): 2.1114037
• Log P: 2.1114037
• 摩尔折射率: 77.9956 cm^3
• 极化性: 29.328985 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -1.89
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6